# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 04djcnfm in Fd-3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 588.40 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.7490 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+3/4, -y+1/4, z+1/2' '-x+1/4, y+1/2, -z+3/4' 'x+1/2, -y+3/4, -z+1/4' 'z, x, y' 'z+1/2, -x+3/4, -y+1/4' '-z+3/4, -x+1/4, y+1/2' '-z+1/4, x+1/2, -y+3/4' 'y, z, x' '-y+1/4, z+1/2, -x+3/4' 'y+1/2, -z+3/4, -x+1/4' '-y+3/4, -z+1/4, x+1/2' 'y+3/4, x+1/4, -z+1/2' '-y, -x, -z' 'y+1/4, -x+1/2, z+3/4' '-y+1/2, x+3/4, z+1/4' 'x+3/4, z+1/4, -y+1/2' '-x+1/2, z+3/4, y+1/4' '-x, -z, -y' 'x+1/4, -z+1/2, y+3/4' 'z+3/4, y+1/4, -x+1/2' 'z+1/4, -y+1/2, x+3/4' '-z+1/2, y+3/4, x+1/4' '-z, -y, -x' 'x, y+1/2, z+1/2' '-x+3/4, -y+3/4, z+1' '-x+1/4, y+1, -z+5/4' 'x+1/2, -y+5/4, -z+3/4' 'z, x+1/2, y+1/2' 'z+1/2, -x+5/4, -y+3/4' '-z+3/4, -x+3/4, y+1' '-z+1/4, x+1, -y+5/4' 'y, z+1/2, x+1/2' '-y+1/4, z+1, -x+5/4' 'y+1/2, -z+5/4, -x+3/4' '-y+3/4, -z+3/4, x+1' 'y+3/4, x+3/4, -z+1' '-y, -x+1/2, -z+1/2' 'y+1/4, -x+1, z+5/4' '-y+1/2, x+5/4, z+3/4' 'x+3/4, z+3/4, -y+1' '-x+1/2, z+5/4, y+3/4' '-x, -z+1/2, -y+1/2' 'x+1/4, -z+1, y+5/4' 'z+3/4, y+3/4, -x+1' 'z+1/4, -y+1, x+5/4' '-z+1/2, y+5/4, x+3/4' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-x+5/4, -y+1/4, z+1' '-x+3/4, y+1/2, -z+5/4' 'x+1, -y+3/4, -z+3/4' 'z+1/2, x, y+1/2' 'z+1, -x+3/4, -y+3/4' '-z+5/4, -x+1/4, y+1' '-z+3/4, x+1/2, -y+5/4' 'y+1/2, z, x+1/2' '-y+3/4, z+1/2, -x+5/4' 'y+1, -z+3/4, -x+3/4' '-y+5/4, -z+1/4, x+1' 'y+5/4, x+1/4, -z+1' '-y+1/2, -x, -z+1/2' 'y+3/4, -x+1/2, z+5/4' '-y+1, x+3/4, z+3/4' 'x+5/4, z+1/4, -y+1' '-x+1, z+3/4, y+3/4' '-x+1/2, -z, -y+1/2' 'x+3/4, -z+1/2, y+5/4' 'z+5/4, y+1/4, -x+1' 'z+3/4, -y+1/2, x+5/4' '-z+1, y+3/4, x+3/4' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-x+5/4, -y+3/4, z+1/2' '-x+3/4, y+1, -z+3/4' 'x+1, -y+5/4, -z+1/4' 'z+1/2, x+1/2, y' 'z+1, -x+5/4, -y+1/4' '-z+5/4, -x+3/4, y+1/2' '-z+3/4, x+1, -y+3/4' 'y+1/2, z+1/2, x' '-y+3/4, z+1, -x+3/4' 'y+1, -z+5/4, -x+1/4' '-y+5/4, -z+3/4, x+1/2' 'y+5/4, x+3/4, -z+1/2' '-y+1/2, -x+1/2, -z' 'y+3/4, -x+1, z+3/4' '-y+1, x+5/4, z+1/4' 'x+5/4, z+3/4, -y+1/2' '-x+1, z+5/4, y+1/4' '-x+1/2, -z+1/2, -y' 'x+3/4, -z+1, y+3/4' 'z+5/4, y+3/4, -x+1/2' 'z+3/4, -y+1, x+3/4' '-z+1, y+5/4, x+1/4' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'x-3/4, y-1/4, -z-1/2' 'x-1/4, -y-1/2, z-3/4' '-x-1/2, y-3/4, z-1/4' '-z, -x, -y' '-z-1/2, x-3/4, y-1/4' 'z-3/4, x-1/4, -y-1/2' 'z-1/4, -x-1/2, y-3/4' '-y, -z, -x' 'y-1/4, -z-1/2, x-3/4' '-y-1/2, z-3/4, x-1/4' 'y-3/4, z-1/4, -x-1/2' '-y-3/4, -x-1/4, z-1/2' 'y, x, z' '-y-1/4, x-1/2, -z-3/4' 'y-1/2, -x-3/4, -z-1/4' '-x-3/4, -z-1/4, y-1/2' 'x-1/2, -z-3/4, -y-1/4' 'x, z, y' '-x-1/4, z-1/2, -y-3/4' '-z-3/4, -y-1/4, x-1/2' '-z-1/4, y-1/2, -x-3/4' 'z-1/2, -y-3/4, -x-1/4' 'z, y, x' '-x, -y+1/2, -z+1/2' 'x-3/4, y+1/4, -z' 'x-1/4, -y, z-1/4' '-x-1/2, y-1/4, z+1/4' '-z, -x+1/2, -y+1/2' '-z-1/2, x-1/4, y+1/4' 'z-3/4, x+1/4, -y' 'z-1/4, -x, y-1/4' '-y, -z+1/2, -x+1/2' 'y-1/4, -z, x-1/4' '-y-1/2, z-1/4, x+1/4' 'y-3/4, z+1/4, -x' '-y-3/4, -x+1/4, z' 'y, x+1/2, z+1/2' '-y-1/4, x, -z-1/4' 'y-1/2, -x-1/4, -z+1/4' '-x-3/4, -z+1/4, y' 'x-1/2, -z-1/4, -y+1/4' 'x, z+1/2, y+1/2' '-x-1/4, z, -y-1/4' '-z-3/4, -y+1/4, x' '-z-1/4, y, -x-1/4' 'z-1/2, -y-1/4, -x+1/4' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'x-1/4, y-1/4, -z' 'x+1/4, -y-1/2, z-1/4' '-x, y-3/4, z+1/4' '-z+1/2, -x, -y+1/2' '-z, x-3/4, y+1/4' 'z-1/4, x-1/4, -y' 'z+1/4, -x-1/2, y-1/4' '-y+1/2, -z, -x+1/2' 'y+1/4, -z-1/2, x-1/4' '-y, z-3/4, x+1/4' 'y-1/4, z-1/4, -x' '-y-1/4, -x-1/4, z' 'y+1/2, x, z+1/2' '-y+1/4, x-1/2, -z-1/4' 'y, -x-3/4, -z+1/4' '-x-1/4, -z-1/4, y' 'x, -z-3/4, -y+1/4' 'x+1/2, z, y+1/2' '-x+1/4, z-1/2, -y-1/4' '-z-1/4, -y-1/4, x' '-z+1/4, y-1/2, -x-1/4' 'z, -y-3/4, -x+1/4' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'x-1/4, y+1/4, -z-1/2' 'x+1/4, -y, z-3/4' '-x, y-1/4, z-1/4' '-z+1/2, -x+1/2, -y' '-z, x-1/4, y-1/4' 'z-1/4, x+1/4, -y-1/2' 'z+1/4, -x, y-3/4' '-y+1/2, -z+1/2, -x' 'y+1/4, -z, x-3/4' '-y, z-1/4, x-1/4' 'y-1/4, z+1/4, -x-1/2' '-y-1/4, -x+1/4, z-1/2' 'y+1/2, x+1/2, z' '-y+1/4, x, -z-3/4' 'y, -x-1/4, -z-1/4' '-x-1/4, -z+1/4, y-1/2' 'x, -z-1/4, -y-1/4' 'x+1/2, z+1/2, y' '-x+1/4, z, -y-3/4' '-z-1/4, -y+1/4, x-1/2' '-z+1/4, y, -x-3/4' 'z, -y-1/4, -x-1/4' 'z+1/2, y+1/2, x' _cell_length_a 10.0215 _cell_length_b 10.0215 _cell_length_c 10.0215 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 1 1 1067.13 822.86 18.09 o 0 2 2 646.92 507.69 13.56 o 2 2 2 88407.66 87862.55 887.83 o 1 1 3 136.53 80.85 7.00 o 1 3 3 6476.26 6914.70 48.28 o 3 3 3 14426.80 15574.40 184.26 o 0 0 4 346219.81 328052.41 5545.35 o 2 2 4 1.93 -6.84 6.84 o 0 4 4 226293.50 226239.80 1589.79 o 2 4 4 71.83 12.56 6.68 o 4 4 4 143660.64 155226.88 1979.36 o 1 1 5 6558.72 6028.04 43.74 o 1 3 5 978.73 849.16 10.29 o 3 3 5 18.11 48.47 5.72 o 1 5 5 7748.08 7140.67 57.37 o 3 5 5 3816.14 3602.11 38.52 o 5 5 5 12099.21 12120.58 190.06 o 0 2 6 353.01 351.27 9.99 o 2 2 6 48598.82 48944.99 264.87 o 2 4 6 589.94 617.20 11.03 o 4 4 6 148.17 230.61 10.61 o 0 6 6 3248.14 3130.67 58.25 o 2 6 6 29111.78 29278.02 194.25 o 4 6 6 1483.62 1347.18 28.89 o 6 6 6 19395.97 18936.22 243.15 o 1 1 7 2255.88 2342.54 26.83 o 1 3 7 5920.73 5819.34 35.53 o 3 3 7 14039.27 13655.75 105.79 o 1 5 7 10.83 67.35 5.37 o 3 5 7 871.21 1023.49 17.57 o 5 5 7 407.37 466.08 14.90 o 1 7 7 8111.94 7860.62 88.34 o 3 7 7 12349.29 11787.61 118.97 o 5 7 7 1602.83 1971.56 38.34 o 7 7 7 13361.60 12524.98 237.82 o 0 0 8 106325.35 108664.16 1059.52 o 2 2 8 67.45 164.31 7.96 o 0 4 8 77009.83 76692.34 451.19 o 2 4 8 352.65 373.90 9.21 o 4 4 8 64964.35 65649.90 426.23 o 2 6 8 36.91 126.64 6.02 o 4 6 8 384.55 519.87 12.10 o 6 6 8 819.50 729.28 20.81 o 0 8 8 43998.30 43436.78 545.55 o 2 8 8 1234.12 1266.78 34.51 o 4 8 8 34728.64 35089.91 287.49 o 6 8 8 1149.35 1453.22 38.51 o 1 1 9 6570.59 6538.06 58.32 o 1 3 9 3741.25 3742.50 33.86 o 3 3 9 1298.99 1340.41 28.97 o 1 5 9 9041.26 9091.13 70.73 o 3 5 9 4018.33 3929.29 42.28 o 5 5 9 10637.85 11073.34 117.96 o 1 7 9 613.70 599.62 14.81 o 3 7 9 241.16 283.88 7.26 o 5 7 9 1376.35 1295.34 23.13 o 7 7 9 8.49 255.45 37.05 o 1 9 9 7658.40 8000.14 120.70 o 3 9 9 4497.60 4401.30 80.63 o 0 2 10 639.94 692.68 17.63 o 2 2 10 20142.88 19966.00 150.57 o 2 4 10 245.11 329.08 7.96 o 4 4 10 137.24 299.03 11.47 o 0 6 10 2629.65 2399.77 48.58 o 2 6 10 13446.46 13098.54 98.43 o 4 6 10 2583.65 2356.02 34.15 o 6 6 10 9536.89 9310.69 114.87 o 2 8 10 240.88 325.04 9.60 o 1 1 11 2170.57 2247.78 39.44 o 1 3 11 5273.44 5348.20 49.75 o 3 3 11 8156.46 7820.67 93.31 o 1 5 11 553.52 784.09 16.68 o 3 5 11 1294.53 1611.29 26.86 o 5 5 11 4.54 148.50 8.45 o 1 7 11 5725.96 5840.03 66.83 o 3 7 11 9682.44 8915.05 536.91 o 0 0 12 31468.22 30624.97 584.21 o 2 2 12 1.54 116.08 7.74 o 0 4 12 29161.42 28680.86 253.75 o 2 4 12 664.83 829.70 17.35 o 4 4 12 23815.88 23819.88 221.92 o 1 1 13 6953.33 7505.37 108.72 o 1 3 13 3905.04 3757.01 171.57 o